#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502491
loop_
_publ_author_name
'Li, Dong-Ping'
'Zhou, Xin-Hui'
'Liang, Xiao-Qiang'
'Li, Cheng-Hui'
'Chen, Chao'
'Liu, Jian'
'You, Xiao-Zeng'
_publ_section_title
;
 Novel Structural Diversity of Triazolate-Based Coordination Polymers
 Generated Solvothermally with Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2136
_journal_paper_doi               10.1021/cg9012894
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C2 H5 Cd N3 O5 S'
_chemical_formula_weight         295.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.487(3)
_cell_angle_beta                 72.869(3)
_cell_angle_gamma                87.200(3)
_cell_formula_units_Z            2
_cell_length_a                   5.5144(10)
_cell_length_b                   8.0021(15)
_cell_length_c                   9.2467(17)
_cell_measurement_temperature    291(2)
_cell_volume                     382.06(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1916
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.6519
_exptl_absorpt_correction_T_min  0.6191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                1178
_reflns_number_total             1327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9012894_si_003.cif
_cod_data_source_block           090604am
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.0000 1.0000 1.0000 0.01855(13) Uani 1 2 d S
Cd2 Cd 0.5000 0.5000 0.5000 0.02020(13) Uani 1 2 d S
C1 C 0.2900(7) 0.7408(5) 0.7627(4) 0.0267(9) Uani 1 1 d .
H1 H 0.4441 0.7992 0.7322 0.032 Uiso 1 1 calc R
C2 C 0.0089(8) 0.5677(5) 0.7759(5) 0.0316(10) Uani 1 1 d .
H2 H -0.0788 0.4803 0.7594 0.038 Uiso 1 1 calc R
N1 N 0.2479(6) 0.6113(4) 0.7003(3) 0.0232(7) Uani 1 1 d .
N2 N 0.0910(6) 0.7766(4) 0.8715(4) 0.0240(7) Uani 1 1 d .
N3 N -0.0865(6) 0.6642(4) 0.8768(4) 0.0278(8) Uani 1 1 d .
H3 H -0.2392 0.6571 0.9374 0.033 Uiso 1 1 calc R
O1 O 0.2174(5) 0.2770(3) 0.5368(3) 0.0305(6) Uani 1 1 d .
H1A H 0.0570 0.2662 0.5621 0.037 Uiso 1 1 d R
H1B H 0.2755 0.1864 0.5795 0.037 Uiso 1 1 d R
O2 O 0.3052(4) 0.6918(3) 0.3497(3) 0.0243(6) Uani 1 1 d .
O3 O 0.6653(5) 0.8634(3) 0.1910(3) 0.0279(6) Uani 1 1 d .
O4 O 0.2486(5) 0.9314(3) 0.1639(3) 0.0312(6) Uani 1 1 d .
O5 O 0.4620(5) 0.6818(4) 0.0804(3) 0.0302(6) Uani 1 1 d .
S1 S 0.42056(16) 0.79238(12) 0.19269(10) 0.0198(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cd1 O3 180.0 1_456 2_676
O3 Cd1 N2 85.62(10) 1_456 2_577
O3 Cd1 N2 94.38(10) 2_676 2_577
O3 Cd1 N2 94.38(10) 1_456 .
O3 Cd1 N2 85.62(10) 2_676 .
N2 Cd1 N2 180.000(1) 2_577 .
O3 Cd1 O4 89.04(9) 1_456 1_556
O3 Cd1 O4 90.96(9) 2_676 1_556
N2 Cd1 O4 79.84(10) 2_577 1_556
N2 Cd1 O4 100.16(10) . 1_556
O3 Cd1 O4 90.96(9) 1_456 2_576
O3 Cd1 O4 89.04(9) 2_676 2_576
N2 Cd1 O4 100.16(10) 2_577 2_576
N2 Cd1 O4 79.84(10) . 2_576
O4 Cd1 O4 180.000(1) 1_556 2_576
N1 Cd2 N1 180.000(1) . 2_666
N1 Cd2 O2 94.80(10) . 2_666
N1 Cd2 O2 85.20(10) 2_666 2_666
N1 Cd2 O2 85.20(10) . .
N1 Cd2 O2 94.80(10) 2_666 .
O2 Cd2 O2 180.00(10) 2_666 .
N1 Cd2 O1 93.54(10) . .
N1 Cd2 O1 86.46(10) 2_666 .
O2 Cd2 O1 85.41(9) 2_666 .
O2 Cd2 O1 94.59(9) . .
N1 Cd2 O1 86.46(10) . 2_666
N1 Cd2 O1 93.54(10) 2_666 2_666
O2 Cd2 O1 94.59(9) 2_666 2_666
O2 Cd2 O1 85.41(9) . 2_666
O1 Cd2 O1 180.0 . 2_666
N2 C1 N1 113.1(3) . .
N2 C1 H1 123.4 . .
N1 C1 H1 123.4 . .
N3 C2 N1 110.6(3) . .
N3 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
C2 N1 C1 103.2(3) . .
C2 N1 Cd2 126.1(2) . .
C1 N1 Cd2 130.5(2) . .
C1 N2 N3 103.6(3) . .
C1 N2 Cd1 132.7(2) . .
N3 N2 Cd1 122.7(2) . .
C2 N3 N2 109.4(3) . .
C2 N3 H3 125.3 . .
N2 N3 H3 125.3 . .
Cd2 O1 H1A 135.3 . .
Cd2 O1 H1B 108.2 . .
H1A O1 H1B 107.7 . .
S1 O2 Cd2 128.06(14) . .
S1 O3 Cd1 133.77(15) . 1_654
S1 O4 Cd1 135.04(16) . 1_554
O5 S1 O4 111.58(17) . .
O5 S1 O2 109.45(16) . .
O4 S1 O2 107.92(15) . .
O5 S1 O3 110.56(15) . .
O4 S1 O3 109.70(16) . .
O2 S1 O3 107.50(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.286(2) 1_456
Cd1 O3 2.286(2) 2_676
Cd1 N2 2.295(3) 2_577
Cd1 N2 2.295(3) .
Cd1 O4 2.301(3) 1_556
Cd1 O4 2.301(3) 2_576
Cd2 N1 2.275(3) .
Cd2 N1 2.275(3) 2_666
Cd2 O2 2.304(2) 2_666
Cd2 O2 2.304(2) .
Cd2 O1 2.333(3) .
Cd2 O1 2.333(3) 2_666
C1 N2 1.317(4) .
C1 N1 1.342(4) .
C1 H1 0.9300 .
C2 N3 1.305(5) .
C2 N1 1.323(5) .
C2 H2 0.9300 .
N2 N3 1.345(4) .
N3 H3 0.8600 .
O1 H1A 0.8500 .
O1 H1B 0.8500 .
O2 S1 1.483(2) .
O3 S1 1.485(2) .
O3 Cd1 2.286(2) 1_654
O4 S1 1.461(3) .
O4 Cd1 2.301(3) 1_554
O5 S1 1.456(3) .
